Tailoring attosecond charge migration in native molecular ions
Abstract
Attosecond chemistry involves developing strategies to manipulate electronic coherent waves in molecules, which can influence the outcome of photoinduced reactions. While recent progress in this field calls for investigations of increasingly complex isolated or embedded systems, theoretical predictions on attosecond charge migration have remained limited to native neutral species. Since molecules in nature often carry a native charge, there is potential biological and chemical interest in determining whether attosecond charge migration is affected by an additional charge. In this study, we employ high-level correlated methods to study purely electronic dynamics induced by hole-mixing in molecular ions. Our results, obtained for a series of neutral, protonated and deprotonated molecules, reveal that the likelihood of observing attosecond electron dynamics can either be degraded or improved by the presence of an initial charge, and that the existence of the dynamics is correlated with the strength of electron correlation. These findings will stimulate further experimental and theoretical investigations into this unexplored field of attosecond dynamics in molecular ions. Attosecond chemistry involves developing strategies to manipulate the electronic coherent waves in molecules that influence the outcome of photoinduced reactions, however, theoretical predictions on attosecond charge migration have remained limited to native neutral species. Here, the authors use high-level correlated methods to study purely electronic dynamics induced by hole-mixing in molecular ions for a series of neutral, protonated and deprotonated molecules, showing that the likelihood of observing attosecond electron dynamics can either be degraded or improved by the presence of an initial charge depending on the strength of electron correlation.
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BibTeX
@article{munarolangloys2026tailoring,
title = {{Tailoring attosecond charge migration in native molecular ions}},
author = {Evan Munaro-Langloÿs and Franck Lépine and Victor Despré},
journal = {Communications Chemistry},
year = {2026},
month = sep,
doi = {10.1038/s42004-026-02211-3},
eprint = {2604.19242},
archivePrefix = {arXiv},
url = {https://hal.science/hal-05773769v1},
note = {CC BY-NC-ND},
}
RIS
TY - JOUR
TI - Tailoring attosecond charge migration in native molecular ions
AU - Evan Munaro-Langloÿs
AU - Franck Lépine
AU - Victor Despré
PY - 2026
DA - 2026/09/25
JO - Communications Chemistry
DO - 10.1038/s42004-026-02211-3
UR - https://hal.science/hal-05773769v1
AB - Attosecond chemistry involves developing strategies to manipulate electronic coherent waves in molecules, which can influence the outcome of photoinduced reactions. While recent progress in this field calls for investigations of increasingly complex isolated or embedded systems, theoretical predictions on attosecond charge migration have remained limited to native neutral species. Since molecules in nature often carry a native charge, there is potential biological and chemical interest in determining whether attosecond charge migration is affected by an additional charge. In this study, we employ high-level correlated methods to study purely electronic dynamics induced by hole-mixing in molecular ions. Our results, obtained for a series of neutral, protonated and deprotonated molecules, reveal that the likelihood of observing attosecond electron dynamics can either be degraded or improved by the presence of an initial charge, and that the existence of the dynamics is correlated with the strength of electron correlation. These findings will stimulate further experimental and theoretical investigations into this unexplored field of attosecond dynamics in molecular ions. Attosecond chemistry involves developing strategies to manipulate the electronic coherent waves in molecules that influence the outcome of photoinduced reactions, however, theoretical predictions on attosecond charge migration have remained limited to native neutral species. Here, the authors use high-level correlated methods to study purely electronic dynamics induced by hole-mixing in molecular ions for a series of neutral, protonated and deprotonated molecules, showing that the likelihood of observing attosecond electron dynamics can either be degraded or improved by the presence of an initial charge depending on the strength of electron correlation.
SN - 2399-3669
ER -